2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde

C25H26N6O2S — CID 177311157

IUPAC2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5cnn(C6CCN(CC=O)CC6)c5)ccc4c23)C(=O)N1
InChIInChI=1S/C25H26N6O2S/c1-15-12-26-23-22-18-2-3-19(29-20(18)4-5-21(22)34-24(23)25(33)28-15)16-13-27-31(14-16)17-6-8-30(9-7-17)10-11-32/h2-5,11,13-15,17,26H,6-10,12H2,1H3,(H,28,33)/t15-/m1/s1
InChIKeyOCBIWDZSXGGJQL-OAHLLOKOSA-N
MW474.59 g/mol
LogP3.69
Rot. Bonds4

About 2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde

2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde (PubChem CID 177311157) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde
PubChem CID177311157
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5cnn(C6CCN(CC=O)CC6)c5)ccc4c23)C(=O)N1
InChIInChI=1S/C25H26N6O2S/c1-15-12-26-23-22-18-2-3-19(29-20(18)4-5-21(22)34-24(23)25(33)28-15)16-13-27-31(14-16)17-6-8-30(9-7-17)10-11-32/h2-5,11,13-15,17,26H,6-10,12H2,1H3,(H,28,33)/t15-/m1/s1
InChIKeyOCBIWDZSXGGJQL-OAHLLOKOSA-N
XLogP3.69
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde (CID 177311157) is 2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde is C[C@@H]1CNc2c(sc3ccc4nc(-c5cnn(C6CCN(CC=O)CC6)c5)ccc4c23)C(=O)N1.
What is the InChIKey of 2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde?
The InChIKey is OCBIWDZSXGGJQL-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-15-12-26-23-22-18-2-3-19(29-20(18)4-5-21(22)34-24(23)25(33)28-15)16-13-27-31(14-16)17-6-8-30(9-7-17)10-11-32/h2-5,11,13-15,17,26H,6-10,12H2,1H3,(H,28,33)/t15-/m1/s1.
What are the key properties of 2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde?
2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde has a molecular weight of 474.59 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde is sourced from PubChem (CID 177311157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).